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Structure–Selectivity Relationship in Ruthenium-Catalyzed Regio- and Stereoselective Addition of Alkynes to Pyrazoles: An Experimental and Theoretical Investigation

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journal contribution
posted on 07.11.2014, 00:00 by Uttam Kumar Das, Subhajit Mandal, Anakuthil Anoop, Manish Bhattacharjee
Ruthenium­(II) complexes, [Ru­(dppe)­(PPh3)­(CH3CN)2Cl]­[BPh4] {dppe = diphenylphosphinoethane} (1) and [Ru­(dppp)2(CH3CN)­Cl]­[BPh4] (2) {dppp = diphenylphosphinopropane}, are efficient catalysts for vinylation of pyrazoles by alkynes. While the 1-catalyzed reaction is trans-selective, the corresponding 2-catalyzed reaction is cis-selective. The experimental results have been rationalized by density functional theory calculations.